MMsINC Database Search


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MMsINC code: MMs01391256

Type: Neutral
Formula: C₂₂H₂₁NO₄S₂

SMILES:

S(c1ccc(cc1C)C)c1ccc(NS(=O)(=O)c2cc(C(O)=O)c(cc2)C)cc1

InChI:

InChI=1/C22H21NO4S2/c1-14-4-11-21(16(3)12-14)28-18-8-6-17(7-9-18)23-29(26,27)19-10-5-15(2)20(13-19)22(24)25/h4-13,23H,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1913 kcal/mol

Physical Properties
Molecular Weight: 427.545 g/mol	logS: -6.96969	SlogP: 5.26206	Reactive groups: 0

Topological Properties
Globularity: 0.0556377	Sterimol/B1: 3.68303	Sterimol/B2: 3.94878	Sterimol/B3: 4.62049
Sterimol/B4: 6.35826	Sterimol/L: 19.0828

Surface and Volume Properties
Accessible surface: 680.587	Positive charged surface: 378.728	Negative charged surface: 301.86	Volume: 388.625
Hydrophobic surface: 488.847	Hydrophilic surface: 191.74

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01391257
ENAMINE-ZINC03353728